3-[3-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]butyl]carbazol-9-yl]piperidine-2,6-dione

C39H40N8O3 — CID 167418061

About 3-[3-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]butyl]carbazol-9-yl]piperidine-2,6-dione

3-[3-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]butyl]carbazol-9-yl]piperidine-2,6-dione (PubChem CID 167418061) has the molecular formula C39H40N8O3 and a molecular weight of 668.80 g/mol. Its IUPAC name is 3-[3-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]butyl]carbazol-9-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]butyl]carbazol-9-yl]piperidine-2,6-dione
• PubChem CID: 167418061
• Molecular Formula: C39H40N8O3
• Molecular Weight: 668.80 g/mol
• Exact Mass: 668.32
• IUPAC Name: 3-[3-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]butyl]carbazol-9-yl]piperidine-2,6-dione
• SMILES: Nc1nnc(-c2ccccc2O)cc1-c1cnn(C2CCN(CCCCc3ccc4c(c3)c3ccccc3n4C3CCC(=O)NC3=O)CC2)c1
• InChI: InChI=1S/C39H40N8O3/c40-38-30(22-32(43-44-38)29-9-2-4-11-36(29)48)26-23-41-46(24-26)27-16-19-45(20-17-27)18-6-5-7-25-12-13-34-31(21-25)28-8-1-3-10-33(28)47(34)35-14-15-37(49)42-39(35)50/h1-4,8-13,21-24,27,35,48H,5-7,14-20H2,(H2,40,44)(H,42,49,50)
• InChIKey: NDUNVFPBBWTKAC-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 144.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.80
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]butyl]carbazol-9-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]butyl]carbazol-9-yl]piperidine-2,6-dione (CID 167418061) is 3-[3-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]butyl]carbazol-9-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]butyl]carbazol-9-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]butyl]carbazol-9-yl]piperidine-2,6-dione is Nc1nnc(-c2ccccc2O)cc1-c1cnn(C2CCN(CCCCc3ccc4c(c3)c3ccccc3n4C3CCC(=O)NC3=O)CC2)c1.

What is the InChIKey of 3-[3-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]butyl]carbazol-9-yl]piperidine-2,6-dione?

The InChIKey is NDUNVFPBBWTKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N8O3/c40-38-30(22-32(43-44-38)29-9-2-4-11-36(29)48)26-23-41-46(24-26)27-16-19-45(20-17-27)18-6-5-7-25-12-13-34-31(21-25)28-8-1-3-10-33(28)47(34)35-14-15-37(49)42-39(35)50/h1-4,8-13,21-24,27,35,48H,5-7,14-20H2,(H2,40,44)(H,42,49,50).

What are the key properties of 3-[3-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]butyl]carbazol-9-yl]piperidine-2,6-dione?

3-[3-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]butyl]carbazol-9-yl]piperidine-2,6-dione has a molecular weight of 668.80 g/mol, XLogP of 6.04, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]butyl]carbazol-9-yl]piperidine-2,6-dione is sourced from PubChem (CID 167418061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).